1-[(3aS,4S,5S,7aR)-Octahydro-7a-methyl-5-(1-methylethyl)-1H-inden-4-yl]ethanone
PubChem CID: 102577163
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| Compound Synonyms | DTXSID901135601, 1-[(3aS,4S,5S,7aR)-Octahydro-7a-methyl-5-(1-methylethyl)-1H-inden-4-yl]ethanone, 21682-87-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Iphionane sesquiterpenoids, Isodaucane sesquiterpenoids, Oplopane sesquiterpenoids |
| Deep Smiles | CC=O)[C@H][C@@H]CC[C@@][C@H]6CCC5))))C))))CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC2CCCC2C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[(3aS,4S,5S,7aR)-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethanone |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CCC2CCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSCVGFQOFLDIGI-ZQDZILKHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.087 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.358 |
| Synonyms | faurinone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 1-[(3aS,4S,5S,7aR)-Octahydro-7a-methyl-5-(1-methylethyl)-1H-inden-4-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.0288064 |
| Inchi | InChI=1S/C15H26O/c1-10(2)12-7-9-15(4)8-5-6-13(15)14(12)11(3)16/h10,12-14H,5-9H2,1-4H3/t12-,13-,14-,15+/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@]2(CCC[C@H]2[C@H]1C(=O)C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all